MMsINC Database Search


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MMsINC code: MMs01740369

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1nc(nc1-c1ccccc1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C16H15N3O2/c1-3-20-16-13(10-9-11(2)17-16)14-18-15(21-19-14)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3219 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -5.78167	SlogP: 3.50572	Reactive groups: 0

Topological Properties
Globularity: 0.00804292	Sterimol/B1: 2.05446	Sterimol/B2: 2.37506	Sterimol/B3: 2.51105
Sterimol/B4: 8.86985	Sterimol/L: 16.269

Surface and Volume Properties
Accessible surface: 547.773	Positive charged surface: 341.486	Negative charged surface: 206.288	Volume: 273.875
Hydrophobic surface: 469.877	Hydrophilic surface: 77.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.